6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate

C19H25NO4 — CID 25324051

IUPAC6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO4/c1-18(2,3)24-17(22)20-13-19(9-10-19)11-15(20)16(21)23-12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-/m0/s1
InChIKeyKZZMJOKJLCEOBW-HNNXBMFYSA-N
MW331.41 g/mol
LogP3.52
Rot. Bonds3

About 6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate

6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate (PubChem CID 25324051) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate
PubChem CID25324051
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO4/c1-18(2,3)24-17(22)20-13-19(9-10-19)11-15(20)16(21)23-12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-/m0/s1
InChIKeyKZZMJOKJLCEOBW-HNNXBMFYSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate (CID 25324051) is 6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate is CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate?
The InChIKey is KZZMJOKJLCEOBW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-18(2,3)24-17(22)20-13-19(9-10-19)11-15(20)16(21)23-12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate?
6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate is sourced from PubChem (CID 25324051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).